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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Barium stars as tracers of s -process nucleosynthesis in AGB stars: II. Using machine learning techniques on 169 stars

Barium (Ba) stars are characterised by an abundance of heavy elements made by the slow neutron capture process (s-process). This peculiar observed signature is due to the mass transfer from a stellar companion, bound in a binary stellar system, to the Ba star observed today. The signature is created when the stellar companion is an asymptotic giant branch (AGB) star. We aim to analyse the abundance pattern of 169 Ba stars using machine learning techniques and the AGB final surface abundances predicted by the FRUITY and Monash stellar models. We developed machine learning algorithms that use the abundance pattern of Ba stars as input to classify the initial mass and metallicity of each Ba star’s companion star using stellar model predictions. We used two algorithms. The first exploits neural networks to recognise patterns, and the second is a nearest-neighbour algorithm that focuses on finding the AGB model that predicts the final surface abundances closest to the observed Ba star values. In the second algorithm, we included the error bars and observational uncertainties in order to find the best-fit model. The classification process was based on the abundances of Fe, Rb, Sr, Zr, Ru, Nd, Ce, Sm, and Eu. We selected these elements by systematically removing s-process elements from our AGB model abundance distributions and identifying the elements whose removal had the biggest positive effect on the classification. We excluded Nb, Y, Mo, and La. Our final classification combined the output of both algorithms to identify an initial mass and metallicity range for each Ba star companion. With our analysis tools, we identified the main properties for 166 of the 169 Ba stars in the stellar sample. The classifications based on both stellar sets of AGB final abundances show similar distributions, with an average initial mass of M = 2.23 M ⊙ and 2.34 M ⊙ and an average [Fe/H] = –0.21 and –0.11, respectively. We investigated why the removal of Nb, Y, Mo, and La improves our classification and identified 43 stars for which the exclusion had the biggest effect. We found that these stars have statistically significant and different abundances for these elements compared to the other Ba stars in our sample. We discuss the possible reasons for these differences in the abundance patterns.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

BeyondPlanck: I. Global Bayesian analysis of the Planck Low Frequency Instrument data

We describe the BEYONDPLANCK project in terms of our motivation, methodology, and main products, and provide a guide to a set of companion papers that describe each result in more detail. Building directly on experience from ESA’s Planck mission, we implemented a complete end-to-end Bayesian analysis framework for the Planck Low Frequency Instrument (LFI) observations. The primary product is a full joint posterior distribution P(ω | d), where ω represents the set of all free instrumental (gain, correlated noise, bandpass, etc.), astrophysical (synchrotron, free-free, thermal dust emission, etc.), and cosmological (cosmic microwave background – CMB – map, power spectrum, etc.) parameters. Some notable advantages of this approach compared to a traditional pipeline procedure are seamless end-to-end propagation of uncertainties; accurate modeling of both astrophysical and instrumental effects in the most natural basis for each uncertain quantity; optimized computational costs with little or no need for intermediate human interaction between various analysis steps; and a complete overview of the entire analysis process within one single framework. As a practical demonstration of this framework, we focus in particular on low-ℓ CMB polarization reconstruction with Planck LFI. In this process, we identify several important new effects that have not been accounted for in previous pipelines, including gain over-smoothing and time-variable and non-1/f correlated noise in the 30 and 44 GHz channels. Modeling and mitigating both previously known and newly discovered systematic effects, we find that all results are consistent with the ΛCDM model, and we constrained the reionization optical depth to τ = 0.066 ± 0.013, with a low-resolution CMB-based χ 2 probability to exceed of 32%. This uncertainty is about 30% larger than the official pipelines, arising from taking a more complete instrumental model into account. The marginal CMB solar dipole amplitude is 3362.7 ± 1.4 μK, where the error bar was derived directly from the posterior distribution without the need of any ad hoc instrumental corrections. We are currently not aware of any significant unmodeled systematic effects remaining in the Planck LFI data, and, for the first time, the 44 GHz channel is fully exploited in the current analysis. We argue that this framework can play a central role in the analysis of many current and future high-sensitivity CMB experiments, including LiteBIRD, and it will serve as the computational foundation of the emerging community-wide COSMOGLOBE effort, which aims to combine state-of-the-art radio, microwave, and submillimeter data sets into one global astrophysical model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Rate coefficients for rotational state-to-state transitions in H 2 O + H 2 O collisions for cometary and planetary applications, as predicted by mixed quantum-classical theory

We present new calculations of collision cross sections for state-to-state transitions between the rotational states in an H 2 O + H 2 O system, which are used to generate a new database of collisional rate coefficients for cometary and planetary applications. Calculations were carried out using a mixed quantum-classical theory approach that is implemented in the code MQCT. The large basis set of rotational states used in these calculations permits us to predict thermally averaged cross sections for 441 transitions in para- and ortho-H 2 O in a broad range of temperatures. It is found that all state-to-state transitions in the H 2 O + H 2 O system split into two well-defined groups, one with higher cross-section values and lower energy transfer, which corresponds to the dipole-dipole driven processes. The other group has smaller cross sections and higher energy transfer, driven by higher-order interaction terms. We present a detailed analysis of the theoretical error bars, and we symmetrized the state-to-state transition matrixes to ensure that excitation and quenching processes for each transition satisfy the principle of microscopic reversibility. We also compare our results with other data available from the literature for H 2 O + H 2 O collisions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Generalized framework for likelihood-based field-level inference of growth rate from velocity and density fields

Measuring the growth rate of large-scale structures ( f ) as a function of redshift has the potential to break degeneracies between modified gravity and dark energy models, when combined with expansion-rate probes. Direct estimates of peculiar velocities of galaxies have attracted interest as a means of estimating fσ 8 . In particular, field-level methods can be used to fit the field nuisance parameter along with cosmological parameters simultaneously. This article aims to provide the community with a unified framework for the theoretical modeling of the likelihood-based field-level inference by performing fast field covariance calculations for velocity and density fields. Our purpose is to lay the foundations for a nonlinear extension of the likelihood-based method at the field level. We have developed a generalized framework, implemented in the dedicated software flip to perform a likelihood-based inference of fσ 8 . We derived a new field covariance model, which includes wide-angle corrections. We also included the models previously described in the literature inside our framework. We compared their performance against ours, and we validated our model by comparing it with the two-point statistics of a recent N-body simulation. The tests we performed have allowed us to validate our software and determine the appropriate wavenumber range to integrate our covariance model and its validity in terms of separation. Our framework allows for a wider wavenumber coverage to be used in our calculations than in previous works, which is particularly interesting for nonlinear model extensions. Finally, our generalized framework allows us to efficiently perform a survey geometry-dependent Fisher forecast of the fσ 8 parameter. We show that the Fisher forecast method we developed gives an error bar that is 30% closer to a full likelihood-based estimation than a standard volume Fisher forecast.

Ravoux, Corentin↗
DOE OSTI2012

P_11 Resonance Extracted from pi-N Data and Its Stability

We study the stability of resonance poles in {pi}N P{sub 11} partial wave, particularly the Roper resonance, by varying parameters significantly within the EBAC dynamical coupled-channels model, keeping a good fit to the empirical amplitude. We find that two Roper poles are stable against the variation. However, for higher energies, the number of poles can change depending on how the parameters are fitted within error bars. We also developed a model with a bare nucleon which forms the physical nucleon by being dressed by the meson-cloud. We still find a good stability of the Roper poles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Comparison of collisional radiative models for edge electron density reconstruction from Li I (2s-2p) emission profiles

Four collisional radiative models (CRMs) for reconstruction of the edge electron density profile from the measured Li I (2s-2p) emission profile of an accelerated lithium beam are compared using experimental data from DIII-D. It is shown for both L- and H-mode plasmas that edge density profiles reconstructed with the CRMs DDD2, ABSOLUT, [Sasaki et al. Rev. Sci. Instrum. 64, 1699 (1993)] and a new model developed at DIII-D agree in a density scan from n{sub e}{sup ped}= (2.0-6.5) Multiplication-Sign 10{sup 19} m{sup -3} within 20%, 20%, <5%, and 40%, respectively, of the pedestal density measured with Thomson scattering. Profile shape and absolute density vary in a scan of the effective ion charge Z{sub eff}= 1-6 up to a factor of two but agree with Thomson data for Z{sub eff}= 1-2 within the error bars.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2012

High-resolution Thomson scattering system on the COMPASS tokamak: Evaluation of plasma parameters and error analysis

The electron density and temperature profiles measured by the Thomson scattering diagnostic on the COMPASS tokamak are used for estimation of electron kinetic energy, energy confinement time, and effective charge number Z{sub eff}. Data are compared with the line-integrated electron density measured by a microwave interferometer in an ohmically heated plasma with a circular cross section. An error analysis of both electron temperature and density are performed by two methods-a constant chi-square boundaries method and a Monte Carlo simulation, determining asymmetrical error bars for the electron temperature.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Adaptive resolution simulation of an atomistic protein in MARTINI water

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Development of a quartz tuning-fork-based force sensor for measurements in the tens of nanoNewton force range during nanomanipulation experiments

Understanding the mechanical properties of nanoscale systems requires new experimental and theoretical tools. In particular, force sensors compatible with nanomechanical testing experiments and with sensitivity in the nN range are required. Here, we report the development and testing of a tuning-fork-based force sensor for in situ nanomanipulation experiments inside a scanning electron microscope. The sensor uses a very simple design for the electronics and it allows the direct and quantitative force measurement in the 1–100 nN force range. The sensor response is initially calibrated against a nN range force standard, as, for example, a calibrated Atomic Force Microscopy cantilever; subsequently, applied force values can be directly derived using only the electric signals generated by the tuning fork. Using a homemade nanomanipulator, the quantitative force sensor has been used to analyze the mechanical deformation of multi-walled carbon nanotube bundles, where we analyzed forces in the 5–40 nN range, measured with an error bar of a few nN.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

InGaAs tunnel diodes for the calibration of semi-classical and quantum mechanical band-to-band tunneling models

Promising predictions are made for III-V tunnel-field-effect transistor (FET), but there is still uncertainty on the parameters used in the band-to-band tunneling models. Therefore, two simulators are calibrated in this paper; the first one uses a semi-classical tunneling model based on Kane's formalism, and the second one is a quantum mechanical simulator implemented with an envelope function formalism. The calibration is done for In{sub 0.53}Ga{sub 0.47}As using several p+/intrinsic/n+ diodes with different intrinsic region thicknesses. The dopant profile is determined by SIMS and capacitance-voltage measurements. Error bars are used based on statistical and systematic uncertainties in the measurement techniques. The obtained parameters are in close agreement with theoretically predicted values and validate the semi-classical and quantum mechanical models. Finally, the models are applied to predict the input characteristics of In{sub 0.53}Ga{sub 0.47}As n- and p-lineTFET, with the n-lineTFET showing competitive performance compared to MOSFET.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Testing neoclassical and turbulent effects on poloidal rotation in the core of DIII-D

Experimental tests of ion poloidal rotation theories have been performed on DIII-D using a novel impurity poloidal rotation diagnostic. These tests show significant disagreements with theoretical predictions in various conditions, including L-mode plasmas with internal transport barriers (ITB), H-mode plasmas, and QH-mode plasmas. The theories tested include standard neoclassical theory, turbulence driven Reynolds stress, and fast-ion friction on the thermal ions. Poloidal rotation is observed to spin up at the formation of an ITB and makes a significant contribution to the measurement of the E{sup →}×B{sup →} shear that forms the ITB. In ITB cases, neoclassical theory agrees quantitatively with the experimental measurements only in the steep gradient region. Significant quantitative disagreement with neoclassical predictions is seen in the cores of ITB, QH-, and H-mode plasmas, demonstrating that neoclassical theory is an incomplete description of poloidal rotation. The addition of turbulence driven Reynolds stress does not remedy this disagreement; linear stability calculations and Doppler backscattering measurements show that disagreement increases as turbulence levels decline. Furthermore, the effect of fast-ion friction, by itself, does not lead to improved agreement; in QH-mode plasmas, neoclassical predictions are closest to experimental results in plasmas with the largest fast ion friction. Predictions from a new model that combines all three effects show somewhat better agreement in the H-mode case, but discrepancies well outside the experimental error bars remain.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Compressed shell conditions extracted from spectroscopic analysis of Ti K-shell absorption spectra with evaluation of line self-emission

Ti-doped tracer layers embedded in the shell at varying distances from the fuel-shell interface serve as a spectroscopic diagnostic for direct-drive experiments conducted at OMEGA. Detailed modeling of Ti K-shell absorption spectra produced in the tracer layer considers n = 1–2 transitions in F- through Li-like Ti ions in the 4400–4800 eV range, both including and excluding line self-emission. Testing the model on synthetic spectra generated from 1-D LILAC hydrodynamic simulations reveals that the model including self-emission best reproduces the simulation, while the model excluding self-emission overestimates electron temperature T{sub e} and density N{sub e} to a higher degree for layers closer to the core. The prediction of the simulation that the magnitude of T{sub e} and duration of Ti absorption will be strongly tied to the distance of the layer from the core is consistent with the idea that regions of the shell close to the core are more significantly heated by thermal transport out of the hot dense core, but more distant regions are less affected by it. The simulation predicts more time variation in the observed T{sub e}, N{sub e} conditions in the compressed shell than is observed in the experiment, analysis of which reveals conditions remain in the range T{sub e} = 400–600 eV and N{sub e} = 3.0–10.0 × 10{sup 24} cm{sup −3} for all but the most distant Ti-doped layer, with error bars ∼5% T{sub e} value and ∼10% N{sub e} on average. The T{sub e}, N{sub e} conditions of the simulation lead to a greater degree of ionization for zones close to the core than occurs experimentally, and less ionization for zones far from the core.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Indirect determination of the electric field in plasma discharges using laser-induced fluorescence spectroscopy

The evaluation of electric fields is of prime interest for the description of plasma characteristics. In this work, different methods for determining the electric field profile in low-pressure discharges using one- and two-dimensional Laser-Induced Fluorescence (LIF) measurements are presented and discussed. The energy conservation, fluid, and kinetic approaches appear to be well-suited for the electric field evaluation in this region of the plasma flow. However, the numerical complexity of a two-dimensional kinetic model is penalizing due to the limited signal-to-noise ratio that can be achieved, making the computation of the electric field subject to large error bars. The ionization contribution which appears in the fluid model makes it unattractive on an experimental viewpoint. The energy conservation and 1D1V kinetic approaches should therefore be preferred for the determination of the electric field when LIF data are used.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

A flux-matched gyrokinetic analysis of DIII-D L-mode turbulence

Previous nonlinear gyrokinetic simulations of specific DIII-D L-mode cases have been found to significantly underpredict the ion heat transport and associated density and temperature fluctuation levels by up to almost one of order of magnitude in the outer-core domain, i.e., roughly in the last third of the minor radius. Since then, this so-called shortfall issue has been subject to various speculations on possible reasons and furthermore motivation for a number of dedicated comparisons for L-mode plasmas in comparable machines. However, only a rather limited number of simulations and gyrokinetic codes has been applied to the original scenario, thus calling for further dedicated investigations in order to broaden the scientific basis. The present work contributes along these lines by employing another well-established gyrokinetic code in a numerically and physically comprehensive manner. Contrary to the previous studies, only a mild underprediction is observed at the outer radial positions which can furthermore be overcome by varying the ion temperature gradient within the error bars associated with the experimental measurement. The significance and reliability of these simulations are demonstrated by benchmarks, numerical convergence tests, and furthermore by extensive validation studies. The latter involve cross-phase and cross-power spectra analyses of various fluctuating quantities and confirm a high degree of realism. The code discrepancies come as a surprise since the involved software packages had been benchmarked repeatedly and very successfully in the past. Further collaborative effort in identifying the underlying difference is hence required.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Composite thermochemistry of gas phase U(VI)-containing molecules

Reaction energies have been calculated for a series of reactions involving UF{sub 6}, UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2} using coupled cluster singles and doubles with perturbative triples, CCSD(T), with a series of correlation consistent basis sets, including newly developed pseudopotential (PP)- and all-electron (AE) Douglas-Kroll-Hess-based sets for the U atom. The energies were calculated using a Feller-Peterson-Dixon composite approach in which CCSD(T) complete basis set (CBS) limits were combined with a series of additive contributions for spin-orbit coupling, outer-core correlation, and quantum electrodynamics effects. The calculated reaction enthalpies (both PP and AE) were combined with the accurately known heat of formation of UF{sub 6} to determine the enthalpies of formation of UO{sub 3}, UO{sub 2}(OH){sub 2}, and UO{sub 2}F{sub 2}. The contribution to the reaction enthalpies due to correlation of the 5s5p5d electrons of U was observed to be very slowly convergent with basis set and at the CBS limit their impact on the final enthalpies was on the order of 1 kcal/mol or less. For these closed shell molecules, spin-orbit effects contributed about 1 kcal/mol to the final enthalpies. Interestingly, the PP and AE approaches yielded quite different spin-orbit contributions (similar magnitude but opposite in sign), but the total scalar plus spin-orbit results from the two approaches agreed to within ∼1 kcal/mol of each other. The final composite heat of formation for UO{sub 2}F{sub 2} was in excellent agreement with experiment, while the two results obtained for UO{sub 3} were just outside the ±2.4 kcal/mol error bars of the currently recommended experimental value. An improved enthalpy of formation (298 K) for UO{sub 2}(OH){sub 2} is predicted from this work to be −288.7 ± 3 kcal/mol, compared to the currently accepted experimental value of −292.7 ± 6 kcal/mol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gyrokinetic studies of core turbulence features in ASDEX Upgrade H-mode plasmas

Gyrokinetic validation studies are crucial for developing confidence in the model incorporated in numerical simulations and thus improving their predictive capabilities. As one step in this direction, we simulate an ASDEX Upgrade discharge with the GENE code, and analyze various fluctuating quantities and compare them to experimental measurements. The approach taken is the following. First, linear simulations are performed in order to determine the turbulence regime. Second, the heat fluxes in nonlinear simulations are matched to experimental fluxes by varying the logarithmic ion temperature gradient within the expected experimental error bars. Finally, the dependence of various quantities with respect to the ion temperature gradient is analyzed in detail. It is found that density and temperature fluctuations can vary significantly with small changes in this parameter, thus making comparisons with experiments very sensitive to uncertainties in the experimental profiles. However, cross-phases are more robust, indicating that they are better observables for comparisons between gyrokinetic simulations and experimental measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

High precision quantum-chemical treatment of adsorption: Benchmarking physisorption of molecular hydrogen on graphane

A multilevel hierarchical ab initio protocol for calculating adsorption on non-conducting surfaces is presented. It employs fully periodic treatment, which reaches local Møller-Plesset perturbation theory of second order (MP2) with correction for the basis set incompleteness via the local F12 technique. Post-MP2 corrections are calculated using finite clusters. That includes the coupled cluster treatment in the local and canonical frameworks (up to perturbative quadruples) and correlated core (with MP2). Using this protocol, the potential surface of hydrogen molecules adsorbed on graphane was computed. According to the calculations, hydrogen molecules are adsorbed on graphane in a perpendicular to the surface orientation with the minimum of the potential surface of around −3.6 kJ/mol located at the distance of 3.85 Å between the bond center of the hydrogen molecule and the mid-plane of graphane. The adsorption sites along the path from the downward-pointing carbon to the ring center of the graphane are energetically virtually equally preferable, which can enable nearly free translations of hydrogen molecules along these paths. Consequently, the hydrogen molecules on graphane most likely form a non-commensurate monolayer. The analysis of the remaining errors reveals a very high accuracy of the computed potential surface with an error bar of a few tenths of a kJ/mol. The obtained results are a high-precision benchmark for further theoretical and experimental studies of hydrogen molecules interacting with graphane.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spin-orbit torques for current parallel and perpendicular to a domain wall

We report field- and current-induced domain wall (DW) depinning experiments in Ta\Co{sub 20}Fe{sub 60}B{sub 20}\MgO nanowires through a Hall cross geometry. While purely field-induced depinning shows no angular dependence on in-plane fields, the effect of the current depends crucially on the internal DW structure, which we manipulate by an external magnetic in-plane field. We show depinning measurements for a current sent parallel to the DW and compare its depinning efficiency with the conventional case of current flowing perpendicularly to the DW. We find that the maximum efficiency is similar for both current directions within the error bars, which is in line with a dominating damping-like spin-orbit torque (SOT) and indicates that no large additional torques arise for currents perpendicular to the DW. Finally, we find a varying dependence of the maximum depinning efficiency angle for different DWs and pinning levels. This emphasizes the importance of our full angular scans compared with previously used measurements for just two field directions (parallel and perpendicular to the DW) to determine the real torque strength and shows the sensitivity of the SOT to the precise DW structure and pinning sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗